Surface and interlayer structure of vermiculite intercalated with methyl viologen

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dc.contributor.author Kulhánková, Lenka
dc.contributor.author Čapková, Pavla
dc.contributor.author De Valle, Veronika Ramirez
dc.contributor.author Poyato, Juan
dc.contributor.author Pérez-Rodríguez, Jose Luis
dc.contributor.author Lerf, Anton
dc.date.accessioned 2008-12-02T07:25:26Z
dc.date.available 2008-12-02T07:25:26Z
dc.date.issued 2008
dc.identifier.citation Journal of molecular modeling. 2008, vol. 14, no. 12, p. 1183-1189. en
dc.identifier.issn 1610-2940
dc.identifier.issn 0948-5023
dc.identifier.uri http://hdl.handle.net/10084/70296
dc.description.abstract Molecular modeling using empirical force field revealed the differences between the surface and interlayer arrangement of the dye guest molecules in vermiculite intercalated with the divalent methyl viologen cation (MV2+). Conformation and anchoring of MV2+ cations on the silicate layer in the interlayer space of vermiculite host structure is different from that on the crystal surface. A preferential position has been found for the anchoring of guests on the silicate layer. Anyway the arrangement of guests in the interlayer space as well as on the crystal surface exhibits a high degree of disorder due to a certain flexibility in guest molecules arrangement and first of all due to the presence of water molecules in the interlayer space. The presence of water disturbs not only the regularity in guest positions and orientations but also in conformation of guest molecules in the interlayer space of the host structure. en
dc.language.iso en en
dc.publisher Springer en
dc.relation.ispartofseries Journal of molecular modeling en
dc.relation.uri http://dx.doi.org/10.1007/s00894-008-0369-x en
dc.subject molecular modeling en
dc.subject methyl viologen en
dc.subject MV2+ en
dc.subject vermiculite en
dc.title Surface and interlayer structure of vermiculite intercalated with methyl viologen en
dc.type article en
dc.identifier.location Není ve fondu ÚK en
dc.identifier.doi 10.1007/s00894-008-0369-x
dc.identifier.wos 000260376100007

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